Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Fe bcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Fe__MO_147603128437_001 [2.8638485148500004] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.31924257 0. 0. ] [ 0. 14.31924257 0. ] [ 0. 0. 14.31924257]] Unrelaxed Cell Vector: [14.319242574250001, 0.0, 14.319242574250001, 0.0, 0.0, 14.319242574250001] Unrelaxed Cell Energy: -1044.31099469 Energy of Unrelaxed Cell With Vacancy: -1044.31099469 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:00 -1035.956507 1.2688 FIRE: 1 21:55:00 -1036.082633 1.1275 FIRE: 2 21:55:00 -1036.279546 0.8770 FIRE: 3 21:55:00 -1036.480844 0.5717 FIRE: 4 21:55:00 -1036.654814 0.5105 FIRE: 5 21:55:00 -1036.805133 0.4920 FIRE: 6 21:55:00 -1036.934314 0.3375 FIRE: 7 21:55:00 -1037.029432 0.2165 FIRE: 8 21:55:00 -1037.087086 0.2213 FIRE: 9 21:55:00 -1037.109619 0.3610 FIRE: 10 21:55:00 -1037.119610 0.3373 FIRE: 11 21:55:00 -1037.137812 0.2919 FIRE: 12 21:55:00 -1037.161102 0.2291 FIRE: 13 21:55:00 -1037.185790 0.1658 FIRE: 14 21:55:00 -1037.208476 0.1443 FIRE: 15 21:55:00 -1037.226775 0.1147 FIRE: 16 21:55:00 -1037.239657 0.0756 FIRE: 17 21:55:00 -1037.247778 0.0845 FIRE: 18 21:55:00 -1037.250465 0.0906 FIRE: 19 21:55:00 -1037.250774 0.0883 FIRE: 20 21:55:00 -1037.251370 0.0836 FIRE: 21 21:55:00 -1037.252212 0.0767 FIRE: 22 21:55:00 -1037.253240 0.0680 FIRE: 23 21:55:00 -1037.254389 0.0617 FIRE: 24 21:55:00 -1037.255587 0.0567 FIRE: 25 21:55:00 -1037.256771 0.0513 FIRE: 26 21:55:00 -1037.257999 0.0472 FIRE: 27 21:55:00 -1037.259203 0.0457 FIRE: 28 21:55:00 -1037.260322 0.0424 FIRE: 29 21:55:00 -1037.261328 0.0363 FIRE: 30 21:55:00 -1037.262239 0.0282 FIRE: 31 21:55:00 -1037.263103 0.0295 FIRE: 32 21:55:00 -1037.263948 0.0241 FIRE: 33 21:55:00 -1037.264761 0.0201 FIRE: 34 21:55:00 -1037.265498 0.0251 FIRE: 35 21:55:00 -1037.266124 0.0290 FIRE: 36 21:55:00 -1037.266587 0.0233 FIRE: 37 21:55:00 -1037.266709 0.0131 FIRE: 38 21:55:00 -1037.266746 0.0124 FIRE: 39 21:55:00 -1037.266812 0.0110 FIRE: 40 21:55:00 -1037.266894 0.0090 FIRE: 41 21:55:00 -1037.266978 0.0065 FIRE: 42 21:55:00 -1037.267050 0.0068 FIRE: 43 21:55:00 -1037.267101 0.0069 FIRE: 44 21:55:00 -1037.267132 0.0068 FIRE: 45 21:55:00 -1037.267151 0.0062 FIRE: 46 21:55:00 -1037.267167 0.0056 FIRE: 47 21:55:00 -1037.267187 0.0060 FIRE: 48 21:55:00 -1037.267211 0.0050 FIRE: 49 21:55:00 -1037.267232 0.0048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.862176 Iterations: 347 Function evaluations: 649 Current VFE: 2.86217643012 Energy of Supercell: -1044.31099469 Unrelaxed Cell Volume: 2936.02763402 Current Relaxed Cell Volume: 2931.1360612 Current Relaxation Volume: 4.89157281816 Current Cell: [[1.43112832e+01 0.00000000e+00 0.00000000e+00] [3.68501509e-05 1.43112898e+01 0.00000000e+00] [4.40077643e-05 2.48997697e-05 1.43112849e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:46 -1037.271574 0.0049 FIRE: 1 21:55:46 -1037.271584 0.0044 FIRE: 2 21:55:46 -1037.271600 0.0035 FIRE: 3 21:55:46 -1037.271615 0.0027 FIRE: 4 21:55:46 -1037.271625 0.0017 FIRE: 5 21:55:46 -1037.271628 0.0012 FIRE: 6 21:55:46 -1037.271628 0.0012 FIRE: 7 21:55:46 -1037.271629 0.0011 FIRE: 8 21:55:46 -1037.271629 0.0010 FIRE: 9 21:55:46 -1037.271630 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.862121 Iterations: 315 Function evaluations: 579 Current VFE: 2.86212088589 Energy of Supercell: -1044.31099469 Unrelaxed Cell Volume: 2936.02763402 Current Relaxed Cell Volume: 2931.13292342 Current Relaxation Volume: 4.89471059964 Current Cell: [[ 1.43112814e+01 0.00000000e+00 0.00000000e+00] [-5.96762167e-07 1.43112799e+01 0.00000000e+00] [-3.44176210e-07 1.01468678e-07 1.43112813e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:26 -1037.271630 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.862121 Iterations: 133 Function evaluations: 307 Step Time Energy fmax FIRE: 0 21:56:48 -1037.271630 0.0009 FIRE: 1 21:56:48 -1037.271630 0.0008 FIRE: 2 21:56:48 -1037.271630 0.0006 FIRE: 3 21:56:48 -1037.271631 0.0005 FIRE: 4 21:56:48 -1037.271631 0.0005 FIRE: 5 21:56:48 -1037.271631 0.0005 FIRE: 6 21:56:48 -1037.271631 0.0004 FIRE: 7 21:56:48 -1037.271631 0.0003 FIRE: 8 21:56:48 -1037.271631 0.0002 FIRE: 9 21:56:48 -1037.271631 0.0002 FIRE: 10 21:56:48 -1037.271631 0.0002 FIRE: 11 21:56:48 -1037.271631 0.0001 FIRE: 12 21:56:48 -1037.271631 0.0001 FIRE: 13 21:56:48 -1037.271631 0.0001 FIRE: 14 21:56:48 -1037.271631 0.0001 FIRE: 15 21:56:49 -1037.271631 0.0001 FIRE: 16 21:56:49 -1037.271631 0.0001 FIRE: 17 21:56:49 -1037.271631 0.0001 FIRE: 18 21:56:49 -1037.271631 0.0001 FIRE: 19 21:56:49 -1037.271631 0.0001 Optimization terminated successfully. Current function value: 2.862119 Iterations: 177 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.86211921719 Vacancy Formation Energy (unrelaxed): 4.17724397877 Unrelaxed Cell Volume: 2936.02763402 Relaxed Cell Volume: 2931.13292342 Relaxation Volume: 4.89471059964 Relaxed Cell Vector: [14.311282826565622, -5.868545541103999e-07, 14.311282416844346, -3.5045583177086546e-07, 1.0415713333321588e-07, 14.311281914901652] Unrelaxed Cell Vector: [14.319242574250001, 0.0, 14.319242574250001, 0.0, 0.0, 14.319242574250001] Relaxed Cell: [[ 1.43112828e+01 0.00000000e+00 0.00000000e+00] [-5.86854554e-07 1.43112824e+01 0.00000000e+00] [-3.50455832e-07 1.04157133e-07 1.43112819e+01]] Unrelaxed Cell: [[14.31924257 0. 0. ] [ 0. 14.31924257 0. ] [ 0. 0. 14.31924257]] Supercell Size: 6 Unrelaxed Cell: [[17.18309109 0. 0. ] [ 0. 17.18309109 0. ] [ 0. 0. 17.18309109]] Unrelaxed Cell Vector: [17.183091089100003, 0.0, 17.183091089100003, 0.0, 0.0, 17.183091089100003] Unrelaxed Cell Energy: -1804.56939882 Energy of Unrelaxed Cell With Vacancy: -1804.56939882 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:18 -1796.214911 1.2688 FIRE: 1 21:57:18 -1796.341040 1.1275 FIRE: 2 21:57:18 -1796.537964 0.8770 FIRE: 3 21:57:18 -1796.739293 0.5717 FIRE: 4 21:57:18 -1796.913335 0.5104 FIRE: 5 21:57:19 -1797.063770 0.4920 FIRE: 6 21:57:19 -1797.193078 0.3377 FIRE: 7 21:57:19 -1797.288305 0.2164 FIRE: 8 21:57:19 -1797.346090 0.2211 FIRE: 9 21:57:19 -1797.368641 0.3603 FIRE: 10 21:57:19 -1797.378565 0.3366 FIRE: 11 21:57:19 -1797.396659 0.2914 FIRE: 12 21:57:19 -1797.419865 0.2288 FIRE: 13 21:57:19 -1797.444608 0.1657 FIRE: 14 21:57:19 -1797.467678 0.1443 FIRE: 15 21:57:19 -1797.486953 0.1149 FIRE: 16 21:57:19 -1797.501702 0.0767 FIRE: 17 21:57:19 -1797.513171 0.0857 FIRE: 18 21:57:19 -1797.521031 0.0958 FIRE: 19 21:57:19 -1797.525312 0.1030 FIRE: 20 21:57:20 -1797.526924 0.1594 FIRE: 21 21:57:20 -1797.527698 0.1564 FIRE: 22 21:57:20 -1797.529185 0.1504 FIRE: 23 21:57:20 -1797.531267 0.1416 FIRE: 24 21:57:20 -1797.533785 0.1303 FIRE: 25 21:57:20 -1797.536559 0.1167 FIRE: 26 21:57:20 -1797.539402 0.1013 FIRE: 27 21:57:20 -1797.542145 0.0846 FIRE: 28 21:57:20 -1797.544894 0.0652 FIRE: 29 21:57:20 -1797.547440 0.0438 FIRE: 30 21:57:20 -1797.549570 0.0385 FIRE: 31 21:57:20 -1797.551147 0.0340 FIRE: 32 21:57:20 -1797.552208 0.0349 FIRE: 33 21:57:20 -1797.553014 0.0331 FIRE: 34 21:57:20 -1797.553960 0.0407 FIRE: 35 21:57:20 -1797.555348 0.0421 FIRE: 36 21:57:21 -1797.557099 0.0364 FIRE: 37 21:57:21 -1797.558645 0.0236 FIRE: 38 21:57:21 -1797.559305 0.0188 FIRE: 39 21:57:21 -1797.559398 0.0180 FIRE: 40 21:57:21 -1797.559564 0.0163 FIRE: 41 21:57:21 -1797.559773 0.0139 FIRE: 42 21:57:21 -1797.559987 0.0108 FIRE: 43 21:57:21 -1797.560175 0.0089 FIRE: 44 21:57:21 -1797.560316 0.0103 FIRE: 45 21:57:21 -1797.560404 0.0110 FIRE: 46 21:57:21 -1797.560446 0.0093 FIRE: 47 21:57:21 -1797.560442 0.0070 FIRE: 48 21:57:21 -1797.560446 0.0068 FIRE: 49 21:57:21 -1797.560452 0.0066 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.829092 Iterations: 591 Function evaluations: 988 Current VFE: 2.82909183064 Energy of Supercell: -1804.56939882 Unrelaxed Cell Volume: 5073.45575159 Current Relaxed Cell Volume: 5068.48308053 Current Relaxation Volume: 4.97267105399 Current Cell: [[ 1.71774736e+01 0.00000000e+00 0.00000000e+00] [-1.96381499e-07 1.71774790e+01 0.00000000e+00] [ 3.28615013e-07 -1.46342466e-07 1.71774734e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:07 -1797.563063 0.0056 FIRE: 1 21:59:07 -1797.563080 0.0049 FIRE: 2 21:59:07 -1797.563105 0.0037 FIRE: 3 21:59:07 -1797.563126 0.0021 FIRE: 4 21:59:07 -1797.563133 0.0012 FIRE: 5 21:59:07 -1797.563133 0.0011 FIRE: 6 21:59:07 -1797.563133 0.0010 FIRE: 7 21:59:07 -1797.563134 0.0010 FIRE: 8 21:59:07 -1797.563135 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.829020 Iterations: 148 Function evaluations: 342 Current VFE: 2.8290200586 Energy of Supercell: -1804.56939882 Unrelaxed Cell Volume: 5073.45575159 Current Relaxed Cell Volume: 5068.48545641 Current Relaxation Volume: 4.97029517649 Current Cell: [[ 1.71774791e+01 0.00000000e+00 0.00000000e+00] [-2.01923454e-07 1.71774788e+01 0.00000000e+00] [ 3.28574311e-07 -1.50213863e-07 1.71774761e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:45 -1797.563135 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.829020 Iterations: 111 Function evaluations: 286 Step Time Energy fmax FIRE: 0 22:00:15 -1797.563135 0.0010 FIRE: 1 22:00:15 -1797.563135 0.0009 FIRE: 2 22:00:15 -1797.563137 0.0009 FIRE: 3 22:00:15 -1797.563138 0.0008 FIRE: 4 22:00:15 -1797.563140 0.0007 FIRE: 5 22:00:15 -1797.563141 0.0007 FIRE: 6 22:00:16 -1797.563143 0.0006 FIRE: 7 22:00:16 -1797.563145 0.0006 FIRE: 8 22:00:16 -1797.563146 0.0005 FIRE: 9 22:00:16 -1797.563147 0.0003 FIRE: 10 22:00:16 -1797.563148 0.0002 FIRE: 11 22:00:16 -1797.563148 0.0003 FIRE: 12 22:00:16 -1797.563148 0.0003 FIRE: 13 22:00:16 -1797.563148 0.0002 FIRE: 14 22:00:16 -1797.563148 0.0002 FIRE: 15 22:00:16 -1797.563148 0.0001 FIRE: 16 22:00:16 -1797.563148 0.0001 FIRE: 17 22:00:16 -1797.563148 0.0001 FIRE: 18 22:00:16 -1797.563148 0.0001 FIRE: 19 22:00:16 -1797.563148 0.0001 Optimization terminated successfully. Current function value: 2.829007 Iterations: 199 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.82900686078 Vacancy Formation Energy (unrelaxed): 4.17724397876 Unrelaxed Cell Volume: 5073.45575159 Relaxed Cell Volume: 5068.48545641 Relaxation Volume: 4.97029517649 Relaxed Cell Vector: [17.177479674329298, -2.0205519429778206e-07, 17.177481747768553, 3.3299740448201737e-07, -1.5294128110702254e-07, 17.177476955979614] Unrelaxed Cell Vector: [17.183091089100003, 0.0, 17.183091089100003, 0.0, 0.0, 17.183091089100003] Relaxed Cell: [[ 1.71774797e+01 0.00000000e+00 0.00000000e+00] [-2.02055194e-07 1.71774817e+01 0.00000000e+00] [ 3.32997404e-07 -1.52941281e-07 1.71774770e+01]] Unrelaxed Cell: [[17.18309109 0. 0. ] [ 0. 17.18309109 0. ] [ 0. 0. 17.18309109]] Supercell Size: 7 Unrelaxed Cell: [[20.0469396 0. 0. ] [ 0. 20.0469396 0. ] [ 0. 0. 20.0469396]] Unrelaxed Cell Vector: [20.04693960395, 0.0, 20.04693960395, 0.0, 0.0, 20.04693960395] Unrelaxed Cell Energy: -2865.58936943 Energy of Unrelaxed Cell With Vacancy: -2865.58936943 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:04 -2857.234881 1.2688 FIRE: 1 22:01:04 -2857.361011 1.1275 FIRE: 2 22:01:04 -2857.557934 0.8770 FIRE: 3 22:01:04 -2857.759262 0.5717 FIRE: 4 22:01:04 -2857.933302 0.5104 FIRE: 5 22:01:04 -2858.083740 0.4919 FIRE: 6 22:01:04 -2858.213065 0.3377 FIRE: 7 22:01:04 -2858.308332 0.2165 FIRE: 8 22:01:05 -2858.366175 0.2211 FIRE: 9 22:01:05 -2858.388775 0.3603 FIRE: 10 22:01:05 -2858.398702 0.3366 FIRE: 11 22:01:05 -2858.416799 0.2914 FIRE: 12 22:01:05 -2858.440010 0.2288 FIRE: 13 22:01:05 -2858.464751 0.1656 FIRE: 14 22:01:05 -2858.487802 0.1442 FIRE: 15 22:01:05 -2858.507030 0.1148 FIRE: 16 22:01:05 -2858.521707 0.0766 FIRE: 17 22:01:05 -2858.533121 0.0858 FIRE: 18 22:01:05 -2858.541123 0.0960 FIRE: 19 22:01:05 -2858.546141 0.1029 FIRE: 20 22:01:05 -2858.549619 0.1595 FIRE: 21 22:01:06 -2858.554251 0.1920 FIRE: 22 22:01:06 -2858.562508 0.1872 FIRE: 23 22:01:06 -2858.573793 0.1379 FIRE: 24 22:01:06 -2858.583549 0.0512 FIRE: 25 22:01:06 -2858.587499 0.0564 FIRE: 26 22:01:06 -2858.588509 0.0519 FIRE: 27 22:01:06 -2858.590250 0.0433 FIRE: 28 22:01:06 -2858.592271 0.0318 FIRE: 29 22:01:06 -2858.594134 0.0187 FIRE: 30 22:01:06 -2858.595567 0.0236 FIRE: 31 22:01:06 -2858.596536 0.0349 FIRE: 32 22:01:06 -2858.597142 0.0397 FIRE: 33 22:01:06 -2858.597493 0.0369 FIRE: 34 22:01:07 -2858.597537 0.0260 FIRE: 35 22:01:07 -2858.597580 0.0253 FIRE: 36 22:01:07 -2858.597663 0.0239 FIRE: 37 22:01:07 -2858.597778 0.0220 FIRE: 38 22:01:07 -2858.597914 0.0194 FIRE: 39 22:01:07 -2858.598059 0.0164 FIRE: 40 22:01:07 -2858.598200 0.0130 FIRE: 41 22:01:07 -2858.598326 0.0092 FIRE: 42 22:01:07 -2858.598434 0.0062 FIRE: 43 22:01:07 -2858.598507 0.0040 FIRE: 44 22:01:07 -2858.598528 0.0044 FIRE: 45 22:01:07 -2858.598529 0.0044 FIRE: 46 22:01:07 -2858.598531 0.0043 FIRE: 47 22:01:07 -2858.598533 0.0041 FIRE: 48 22:01:07 -2858.598535 0.0039 FIRE: 49 22:01:08 -2858.598538 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811921 Iterations: 270 Function evaluations: 521 Current VFE: 2.81192102871 Energy of Supercell: -2865.58936943 Unrelaxed Cell Volume: 8056.45982775 Current Relaxed Cell Volume: 8051.44919561 Current Relaxation Volume: 5.01063213791 Current Cell: [[2.00427780e+01 0.00000000e+00 0.00000000e+00] [8.32552927e-05 2.00427905e+01 0.00000000e+00] [5.41373515e-05 1.62377916e-05 2.00427797e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:40 -2858.600204 0.0025 FIRE: 1 22:02:40 -2858.600210 0.0021 FIRE: 2 22:02:40 -2858.600219 0.0020 FIRE: 3 22:02:40 -2858.600229 0.0018 FIRE: 4 22:02:40 -2858.600240 0.0016 FIRE: 5 22:02:40 -2858.600250 0.0013 FIRE: 6 22:02:40 -2858.600259 0.0014 FIRE: 7 22:02:40 -2858.600269 0.0012 FIRE: 8 22:02:40 -2858.600278 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811848 Iterations: 199 Function evaluations: 415 Current VFE: 2.81184769311 Energy of Supercell: -2865.58936943 Unrelaxed Cell Volume: 8056.45982775 Current Relaxed Cell Volume: 8051.45430881 Current Relaxation Volume: 5.00551893434 Current Cell: [[2.00427862e+01 0.00000000e+00 0.00000000e+00] [3.86380775e-06 2.00427876e+01 0.00000000e+00] [5.05351235e-07 2.71041775e-05 2.00427872e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:49 -2858.600278 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.811848 Iterations: 182 Function evaluations: 383 Step Time Energy fmax FIRE: 0 22:04:51 -2858.600278 0.0008 FIRE: 1 22:04:51 -2858.600279 0.0007 FIRE: 2 22:04:51 -2858.600280 0.0006 FIRE: 3 22:04:51 -2858.600281 0.0005 FIRE: 4 22:04:51 -2858.600283 0.0005 FIRE: 5 22:04:51 -2858.600284 0.0005 FIRE: 6 22:04:51 -2858.600286 0.0004 FIRE: 7 22:04:52 -2858.600287 0.0004 FIRE: 8 22:04:52 -2858.600289 0.0004 FIRE: 9 22:04:52 -2858.600290 0.0003 FIRE: 10 22:04:52 -2858.600292 0.0002 FIRE: 11 22:04:52 -2858.600292 0.0004 FIRE: 12 22:04:52 -2858.600292 0.0004 FIRE: 13 22:04:52 -2858.600292 0.0003 FIRE: 14 22:04:52 -2858.600292 0.0003 FIRE: 15 22:04:52 -2858.600292 0.0002 FIRE: 16 22:04:52 -2858.600292 0.0001 FIRE: 17 22:04:52 -2858.600292 0.0002 FIRE: 18 22:04:52 -2858.600292 0.0002 FIRE: 19 22:04:52 -2858.600292 0.0001 Optimization terminated successfully. Current function value: 2.811833 Iterations: 224 Function evaluations: 504 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.81183305782 Vacancy Formation Energy (unrelaxed): 4.17724397875 Unrelaxed Cell Volume: 8056.45982775 Relaxed Cell Volume: 8051.45430881 Relaxation Volume: 5.00551893434 Relaxed Cell Vector: [20.04278283298162, 5.349549558642182e-06, 20.042781606157774, 6.364089236677503e-07, 7.629755214583349e-07, 20.042782376186313] Unrelaxed Cell Vector: [20.04693960395, 0.0, 20.04693960395, 0.0, 0.0, 20.04693960395] Relaxed Cell: [[2.00427828e+01 0.00000000e+00 0.00000000e+00] [5.34954956e-06 2.00427816e+01 0.00000000e+00] [6.36408924e-07 7.62975521e-07 2.00427824e+01]] Unrelaxed Cell: [[20.0469396 0. 0. ] [ 0. 20.0469396 0. ] [ 0. 0. 20.0469396]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.17724397876691, 4.177243978763727, 4.177243978754632] Formation Energy By Size: [2.8621192171910934, 2.829006860778236, 2.8118330578181485] Relaxation Volume By Size: [4.894710599638074, 4.970295176488435, 5.005518934339307] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.17724398 4.17724398] Fitting Results: (array([4.17724398e+00, 9.44374383e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.86211922 2.82900686] Fitting Results: (array([2.78352285, 9.82454531]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.8947106 4.97029518] Fitting Results: (array([ 5.07412014, -22.42619313]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.17724398 4.17724398] Fitting Results: (array([4.17724398e+00, 5.30515322e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.82900686 2.81183306] Fitting Results: (array([ 2.78262407, 10.01868279]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.97029518 5.00551893] Fitting Results: (array([ 5.06542706, -20.54848639]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.17724398 4.17724398 4.17724398] Fitting Results: (array([4.17724398e+00, 2.21062835e-09]), array([1.58099349e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.86211922 2.82900686 2.81183306] Fitting Results: (array([2.78311993, 9.88089643]), array([3.13325325e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.8947106 4.97029518 5.00551893] Fitting Results: (array([ 5.07022306, -21.88116248]), array([2.93111105e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.17724398 4.17724398 4.17724398] Fitting Results: (array([ 4.17724398e+00, 2.86944620e-08, -1.12900950e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.86211922 2.82900686 2.81183306] Fitting Results: (array([ 2.7816818 , 11.05989576, -5.02609052]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.8947106 4.97029518 5.00551893] Fitting Results: (array([ 5.05631334, -10.4778258 , -48.61258244]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.17724398 4.17724398 4.17724398] Fitting Results: (array([ 4.17724398e+00, 1.59750278e-08, -2.64668774e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.86211922 2.82900686 2.81183306] Fitting Results: (array([ 2.78194035, 10.49365582, -11.78244482]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.8947106 4.97029518 5.00551893] Fitting Results: (array([ 5.05881411, -15.95452499, -113.9603571 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.17724398 4.17724398 4.17724398] Fitting Results: (array([ 4.17724398e+00, 1.17769710e-08, -8.57678077e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.86211922 2.82900686 2.81183306] Fitting Results: (array([ 2.78210871, 10.30676799, -38.18185447]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.8947106 4.97029518 5.00551893] Fitting Results: (array([ 5.06044249, -17.76211282, -369.29668118]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([4.177243978759355, 4.177243978739165]) list([4.177243978750304]) list([4.177243978717996]) list([4.177243978723805]) list([4.177243978727589])] Formation Energy Fits By Size: [list([2.783522854716618, 2.782624070106505]) list([2.78311993175834]) list([2.781681795918479]) list([2.7819403529697118]) list([2.782108711958502])] Relaxation Volume Fits By Size: [list([5.074120144689479, 5.065427057928193]) list([5.070223055003012]) list([5.05631333793652]) list([5.058814113821883]) list([5.060442489831124])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 4.177243978739165 "source-unit" "eV" "source-std-uncert-value" 1.4635287698198984e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-b" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-c" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.177243978760283 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.782624070106505 "source-unit" "eV" "source-std-uncert-value" 0.0009423878379233046 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-b" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-c" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.177243978760283 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.065427057928193 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010741473390063573 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-b" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-c" { "source-value" 2.8638485148500004 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]